2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1,5-di(propan-2-yl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide

C25H27F6N3O2 — CID 21472111

IUPAC2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1,5-di(propan-2-yl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide
SMILESCC(C)N1CC(NC(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)N(C(C)C)c2ccccc21
InChIInChI=1S/C25H27F6N3O2/c1-14(2)33-13-19(23(36)34(15(3)4)21-8-6-5-7-20(21)33)32-22(35)11-16-9-10-17(24(26,27)28)12-18(16)25(29,30)31/h5-10,12,14-15,19H,11,13H2,1-4H3,(H,32,35)
InChIKeyOGVRGIMCYPSFRL-UHFFFAOYSA-N
MW515.50 g/mol
LogP5.42
Rot. Bonds5

About 2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1,5-di(propan-2-yl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide

2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1,5-di(propan-2-yl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide (PubChem CID 21472111) has the molecular formula C25H27F6N3O2 and a molecular weight of 515.50 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1,5-di(propan-2-yl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide.

Molecular Properties

Compound Name2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1,5-di(propan-2-yl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide
PubChem CID21472111
Molecular FormulaC25H27F6N3O2
Molecular Weight515.50 g/mol
Exact Mass515.20
IUPAC Name2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1,5-di(propan-2-yl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide
SMILESCC(C)N1CC(NC(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)N(C(C)C)c2ccccc21
InChIInChI=1S/C25H27F6N3O2/c1-14(2)33-13-19(23(36)34(15(3)4)21-8-6-5-7-20(21)33)32-22(35)11-16-9-10-17(24(26,27)28)12-18(16)25(29,30)31/h5-10,12,14-15,19H,11,13H2,1-4H3,(H,32,35)
InChIKeyOGVRGIMCYPSFRL-UHFFFAOYSA-N
XLogP5.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.50
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1,5-di(propan-2-yl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1,5-di(propan-2-yl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide?
The IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1,5-di(propan-2-yl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide (CID 21472111) is 2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1,5-di(propan-2-yl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide.
What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1,5-di(propan-2-yl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide?
The canonical SMILES for 2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1,5-di(propan-2-yl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide is CC(C)N1CC(NC(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)N(C(C)C)c2ccccc21.
What is the InChIKey of 2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1,5-di(propan-2-yl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide?
The InChIKey is OGVRGIMCYPSFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N3O2/c1-14(2)33-13-19(23(36)34(15(3)4)21-8-6-5-7-20(21)33)32-22(35)11-16-9-10-17(24(26,27)28)12-18(16)25(29,30)31/h5-10,12,14-15,19H,11,13H2,1-4H3,(H,32,35).
What are the key properties of 2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1,5-di(propan-2-yl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide?
2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1,5-di(propan-2-yl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide has a molecular weight of 515.50 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1,5-di(propan-2-yl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide is sourced from PubChem (CID 21472111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).